CID 24779724

Sgx-523

Structural Information

Molecular Formula
C18H13N7S
SMILES
CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2
InChI
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
InChIKey
BCZUAADEACICHN-UHFFFAOYSA-N
Compound name
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

2537
Patents

359.0953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10258 182.8
[M+Na]+ 382.08452 198.6
[M-H]- 358.08802 188.3
[M+NH4]+ 377.12912 192.9
[M+K]+ 398.05846 189.7
[M+H-H2O]+ 342.09256 172.8
[M+HCOO]- 404.09350 197.2
[M+CH3COO]- 418.10915 193.7
[M+Na-2H]- 380.06997 185.8
[M]+ 359.09475 190.1
[M]- 359.09585 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe